6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol

C18H15BrF2O3 — CID 11610958

IUPAC6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
SMILESOc1ccc(C2Oc3c(Br)cc(O)cc3C3CC(F)(F)CC32)cc1
InChIInChI=1S/C18H15BrF2O3/c19-15-6-11(23)5-12-13-7-18(20,21)8-14(13)16(24-17(12)15)9-1-3-10(22)4-2-9/h1-6,13-14,16,22-23H,7-8H2
InChIKeyZBAAXXMNYJEJTM-UHFFFAOYSA-N
MW397.22 g/mol
LogP5.12
Rot. Bonds1

About 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol

6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol (PubChem CID 11610958) has the molecular formula C18H15BrF2O3 and a molecular weight of 397.22 g/mol. Its IUPAC name is 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
PubChem CID11610958
Molecular FormulaC18H15BrF2O3
Molecular Weight397.22 g/mol
Exact Mass396.02
IUPAC Name6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
SMILESOc1ccc(C2Oc3c(Br)cc(O)cc3C3CC(F)(F)CC32)cc1
InChIInChI=1S/C18H15BrF2O3/c19-15-6-11(23)5-12-13-7-18(20,21)8-14(13)16(24-17(12)15)9-1-3-10(22)4-2-9/h1-6,13-14,16,22-23H,7-8H2
InChIKeyZBAAXXMNYJEJTM-UHFFFAOYSA-N
XLogP5.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.22
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol?
The IUPAC name of 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol (CID 11610958) is 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol.
What is the SMILES notation for 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol?
The canonical SMILES for 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol is Oc1ccc(C2Oc3c(Br)cc(O)cc3C3CC(F)(F)CC32)cc1.
What is the InChIKey of 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol?
The InChIKey is ZBAAXXMNYJEJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2O3/c19-15-6-11(23)5-12-13-7-18(20,21)8-14(13)16(24-17(12)15)9-1-3-10(22)4-2-9/h1-6,13-14,16,22-23H,7-8H2.
What are the key properties of 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol?
6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol has a molecular weight of 397.22 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol is sourced from PubChem (CID 11610958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).